(5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone

C22H30N4O4S — CID 46954272

IUPAC(5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(c3nc(N4CCC(C)CC4)ncc3S(C)(=O)=O)CC2)o1
InChIInChI=1S/C22H30N4O4S/c1-15-6-10-26(11-7-15)22-23-14-19(31(3,28)29)20(24-22)17-8-12-25(13-9-17)21(27)18-5-4-16(2)30-18/h4-5,14-15,17H,6-13H2,1-3H3
InChIKeyFUQSABZCKFIMCV-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.04
Rot. Bonds4

About (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone

(5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 46954272) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID46954272
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name(5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(c3nc(N4CCC(C)CC4)ncc3S(C)(=O)=O)CC2)o1
InChIInChI=1S/C22H30N4O4S/c1-15-6-10-26(11-7-15)22-23-14-19(31(3,28)29)20(24-22)17-8-12-25(13-9-17)21(27)18-5-4-16(2)30-18/h4-5,14-15,17H,6-13H2,1-3H3
InChIKeyFUQSABZCKFIMCV-UHFFFAOYSA-N
XLogP3.04
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 46954272) is (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(c3nc(N4CCC(C)CC4)ncc3S(C)(=O)=O)CC2)o1.
What is the InChIKey of (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is FUQSABZCKFIMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-15-6-10-26(11-7-15)22-23-14-19(31(3,28)29)20(24-22)17-8-12-25(13-9-17)21(27)18-5-4-16(2)30-18/h4-5,14-15,17H,6-13H2,1-3H3.
What are the key properties of (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone?
(5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 446.57 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylfuran-2-yl)-[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46954272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).